Avancerad sökning
Hittade 5 avhandlingar som matchar ovanstående sökkriterier.
1. Inverse factorization in electronic structure theory : Analysis and parallelization
Sammanfattning : This licentiate thesis is a part of an effort to run large electronic structure calculations in modern computational environments with distributed memory. The ultimate goal is to model materials consisting of millions of atoms at the level of quantum mechanics. LÄS MER
2. Parallelization of dynamic algorithms for electronic structure calculations
Sammanfattning : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. LÄS MER
3. Matrix Algebra for Quantum Chemistry
Sammanfattning : This thesis concerns methods of reduced complexity for electronic structure calculations. When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. LÄS MER
4. Efficient Density Matrix Methods for Large Scale Electronic Structure Calculations
Sammanfattning : Efficient and accurate methods for computing the density matrix are necessary to be able to perform large scale electronic structure calculations. For sufficiently sparse matrices, the computational cost of recursive polynomial expansions to construct the density matrix scales linearly with increasing system size. LÄS MER
5. Graph-structured multi-marginal optimal transport : Theory, applications, and efficient methods using entropy regularization
Sammanfattning : This thesis deals with a class of multi-marginal optimal transport problems, which we call graph-structured multi-marginal optimal transport. The aim of the thesis is to work towards a unified framework for this class of problems. The included papers explore theoretical, computational, and practical aspects of the novel framework, e.g. LÄS MER